[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[2-[(4-chlorophenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[2-[(4-chlorophenyl)thio]ethylamino]-2-keto-ethyl] ester Formula: C18H17ClN2O5S MolecularWeight: 408.85598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OCC(=O)NCCSC2=CC=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)OCC(=O)NCCSC2=CC=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H17ClN2O5S/c1-12-10-13(2-7-16(12)21(24)25)18(23)26-11-17(22)20-8-9-27-15-5-3-14(19)4-6-15/h2-7,10H,8-9,11H2,1H3,(H,20,22)